Molecule card · MolClass #39776

17409689

17409689: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17409689Mitochondrial Fusion · compound_name
MolClass ID: 39776
InChIKey: JGYBLEIUOMVEGQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=4CC(CNC(=O)C=3CC(CNC(=O)c2c(C)onc2(c1ccccc1Cl))ON=3)ON=4
Standard InChI: InChI=1S/C23H24ClN5O7/c1-3-33-23(32)18-9-14(36-28-18)10-25-21(30)17-8-13(35-27-17)11-26-22(31)19-12(2)34-29-20(19)15-6-4-5-7-16(15)24/h4-7,13-14H,3,8-11H2,1-2H3,(H,25,30)(H,26,31)
Stored Murcko scaffold: N=1OC(CC1)CN[CH]C2=NOC(CN[CH]c3conc3-c4ccccc4)C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.92 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17409689